CID 9579395

2-[(e)-[(e)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1-oxo-isoquinoline-4-carboxylic acid

Structural Information

Molecular Formula
C19H13N3O5
SMILES
C1=CC=C2C(=C1)C(=CN(C2=O)/N=C/C=C/C3=CC=C(C=C3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C19H13N3O5/c23-18-16-6-2-1-5-15(16)17(19(24)25)12-21(18)20-11-3-4-13-7-9-14(10-8-13)22(26)27/h1-12H,(H,24,25)/b4-3+,20-11+
InChIKey
KBJNPIVVZHHPSQ-YQJIRVCQSA-N
Compound name
2-[(E)-[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-1-oxoisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.0855 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09278 181.0
[M+Na]+ 386.07472 187.5
[M-H]- 362.07822 187.4
[M+NH4]+ 381.11932 191.3
[M+K]+ 402.04866 178.3
[M+H-H2O]+ 346.08276 175.5
[M+HCOO]- 408.08370 204.0
[M+CH3COO]- 422.09935 210.8
[M+Na-2H]- 384.06017 187.9
[M]+ 363.08495 180.9
[M]- 363.08605 180.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.